forked from lijiext/lammps
106 lines
3.3 KiB
HTML
106 lines
3.3 KiB
HTML
<HTML>
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<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A>
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<HR>
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<H3>pair_style mie/cut command
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</H3>
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<P><B>Syntax:</B>
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</P>
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<PRE>pair_style mie/cut cutoff
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</PRE>
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<UL><LI>cutoff = global cutoff for mie/cut interactions (distance units)
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>pair_style mie/cut 10.0
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pair_coeff 1 1 0.72 3.40 23.00 6.66
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pair_coeff 2 2 0.30 3.55 12.65 6.00
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pair_coeff 1 2 0.46 3.32 16.90 6.31
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>The <I>mie/cut</I> style computes the Mie potential, given by
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</P>
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<CENTER><IMG SRC = "Eqs/pair_mie.jpg">
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</CENTER>
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<P>Rc is the cutoff and C is a function that depends on the repulsive and
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attractive exponents, given by:
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</P>
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<CENTER><IMG SRC = "Eqs/pair_mie2.jpg">
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</CENTER>
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<P>Note that for 12/6 exponents, C is equal to 4 and the formula is the
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same as the standard Lennard-Jones potential.
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</P>
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<P>The following coefficients must be defined for each pair of atoms
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types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
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above, or in the data file or restart files read by the
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<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
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commands, or by mixing as described below:
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</P>
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<UL><LI>epsilon (energy units)
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<LI>sigma (distance units)
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<LI>gammaR
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<LI>gammaA
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<LI>cutoff (distance units)
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</UL>
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<P>The last coefficient is optional. If not specified, the global
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cutoff specified in the pair_style command is used.
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</P>
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<HR>
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<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
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</P>
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<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
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and cutoff distance for all of the mie/cut pair styles can be mixed.
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If not explicity defined, both the repulsive and attractive gamma
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exponents for different atoms will be calculated following the same
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mixing rule defined for distances. The default mix value is
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<I>geometric</I>. See the "pair_modify" command for details.
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</P>
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<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
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option for the energy of the pair interaction.
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</P>
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<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> tail
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option for adding a long-range tail correction to the energy and
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pressure of the pair interaction.
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</P>
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<P>This pair style writes its information to <A HREF = "restart.html">binary restart
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files</A>, so pair_style and pair_coeff commands do not need
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to be specified in an input script that reads a restart file.
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</P>
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<P>This pair style supports the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I>
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keywords of the <A HREF = "run_style.html">run_style respa</A> command, meaning the
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pairwise forces can be partitioned by distance at different levels of
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the rRESPA hierarchy. See the <A HREF = "run_style.html">run_style</A> command for
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details.
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</P>
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<HR>
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<P><B>Restrictions:</B> none
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</P>
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<P><B>Related commands:</B>
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</P>
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<P><A HREF = "pair_coeff.html">pair_coeff</A>
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</P>
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<P><B>Default:</B> none
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</P>
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<HR>
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<A NAME = "Mie"></A>
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<P><B>(Mie)</B> G. Mie, Ann Phys, 316, 657 (1903).
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</P>
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<A NAME = "Avendano"></A>
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<P><B>(Avendano)</B> C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman,
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G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011).
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</P>
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</HTML>
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